DETAILED ACTION
Notice of Pre-AIA or AIA Status
The present application, filed on or after March 16, 2013, is being examined under the first inventor to file provisions of the AIA .
Claim Status
Claims 1-20 are pending and under examination.
Claims 1-20 are rejected.
Claims 1, 9, and 15 are independent.
Claim 16 is objected to.
No claims are allowed, amended, canceled, new, or withdrawn.
Office Action Outline
Rejections applied
Abbreviations
x
112/b Indefiniteness
PHOSITA
"a Person Having Ordinary Skill In The Art before the effective filing date of the claimed invention"
112/b "Means for"
BRI
Broadest Reasonable Interpretation
112/a Enablement,
Written description
CRM
"Computer-Readable Media" and equivalent language
112 Other
IDS
Information Disclosure Statement
x
102, 103
JE
Judicial Exception
x
101 JE(s)
112/a
35 USC 112(a) and similarly for 112/b, etc.
x
101 Other
N:N
page:line
Double Patenting
MM/DD/YYYY
date format
Priority
The instant application was originally filed 09/26/2023. As shown in the 10/06/2023 filing receipt, no priority is claimed to any previous application(s). Therefore, the effective filing date of instant claims 1-20 is 09/26/2023.
Claim Objections
Claims 4, 7-8, 10, 13-16, and 18 are objected to because of the following informalities:
Claims 4, 10, and 18 recite the term "xTB" for which there is no definition of the abbreviation. The claims should be amended to include the definition the first time it appears in each base claim.
Claims 7, 13, and 15 recite the term "NPT" for which there is no definition of the abbreviation. The claims should be amended to include the definition the first time it appears in each base claim.
Claims 8, 14, and 15 recite the term "NVT" for which there is no definition of the abbreviation. The claims should be amended to include the definition the first time it appears in each base claim.
Claim 16 recites "the energy function has an potential well" which should be corrected to "the energy function has [[an]]a potential well". Appropriate correction is required.
Claim Rejections - 35 USC § 112
The following is a quotation of 35 U.S.C. 112(b):
(b) CONCLUSION.—The specification shall conclude with one or more claims particularly pointing out and distinctly claiming the subject matter which the inventor or a joint inventor regards as the invention.
The following is a quotation of 35 U.S.C. 112 (pre-AIA ), second paragraph:
The specification shall conclude with one or more claims particularly pointing out and distinctly claiming the subject matter which the applicant regards as his invention.
Claims 1-20 are rejected under 35 U.S.C. 112(b) or 35 U.S.C. 112 (pre-AIA ), second paragraph, as being indefinite for failing to particularly point out and distinctly claim the subject matter which the inventor or a joint inventor (or for applications subject to pre-AIA 35 U.S.C. 112, the applicant), regards as the invention. Claims depending from rejected claims are rejected similarly, unless otherwise noted, and any amendments in response to the following rejections should be applied throughout the claims, as appropriate.
The following recitations of claims 1, 6, 9, 12, and 15, listed below, require but lack clear antecedent. If the recitations refer to previously instantiated instances, then it is not clear which instances those are. If the recitations instantiate the claim elements, this is not clear.
• "the water simulation" (claims 1 and 9; possibly amend to "the simulation")
• "the range of 3.0Å to 6.2Å" (claims 1 and 9; possibly amend to "[[the]]a range of 3.0Å to 6.2Å")
• "the water" (claims 6 and 12; possibly amend to "[[the ]]water")
• "the least two reactant molecules" (claim 15; possibly amend to "[[the]]at least two reactant molecules")
These rejections might be overcome by for example amending "the" to "a" or by simply deleting "the" from the limitation lacking clear antecedent. Specific suggestions which might help overcome the rejections have been made above.
Claim Rejections - 35 USC § 101
35 U.S.C. 101 reads as follows:
Whoever invents or discovers any new and useful process, machine, manufacture, or composition of matter, or any new and useful improvement thereof, may obtain a patent therefor, subject to the conditions and requirements of this title.
Matter belonging to no statutory category – Claims 1-8:
Claims 1-8 are rejected under 35 U.S.C. 101 because the claimed invention is directed to non-statutory subject matter. Claim 1 recites the "computer program product comprising one or more computer readable storage media," which is not, in all embodiments within a BRI, interpreted as belonging to any category listed in 101. In a BRI, the claim reads on data and/or software comprising no structure other than data and/or software. The also claim reads on transitory propagating signals which are not proper patentable subject matter because it does not fit within any of the four statutory categories of invention (In re Nuijten, Federal. Circuit, 2006).
None of dependent claims 2-8 remedy this rejection.
As appropriate, this rejection can be overcome by, for example, amending claim 1 to recite, "A non-transitory computer program product..."
The specification at [67] discloses "...A computer readable storage medium... is not to be construed as storage in the form of transitory signals per se, ..." First, claim 1 recites "computer program product," not "computer readable storage medium." The disclosure is not interpreted as a definition such that limitations would be imported into the claim. Second, the claim 1 recitation is not being interpreted as "per se" "transitory," as in always transitory, however, it is being interpreted as reading on at least some transitory embodiments. The specification language is not interpreted as a definition of the claim recitation excluding transitory embodiments.
Matter reciting Judicial Exceptions - Claims 1-20:
Claims 1-20 are rejected under 35 U.S.C. 101 because the claimed invention is directed to one or more judicial exceptions without significantly more.
MPEP § 2106 details the following framework to analyze Subject Matter Eligibility:
• Step 1: Are the claims directed to a category of statutory subject matter (a process, machine, manufacture, or composition of matter)? (see MPEP § 2106.03)
• Step 2A, Prong One: Do the claims recite a judicially recognized exception, i.e. an abstract idea (mental processes, mathematical concepts, and/or methods of organizing human activity), a law of nature, or a natural phenomenon? (see MPEP § 2106.04(a), 2106.04(a)(2), and 2106.04(b))..
• Step 2A, Prong Two: If the claims recite a judicial exception under Prong One, then is the judicial exception integrated into a practical application? (see MPEP § 2106.04(d))
• Step 2B: If the claims do not integrate the judicial exception, do the claims provide an inventive concept? (see MPEP § 2106.05)
Step 1:
Step 1: NO, regarding claim 1-8, as discussed above as not reciting statutory subject matter; however, for compact examination, claims 1-8 will be examined with the expectation that Applicant will amend claim 1 to include "non-transitory" as discussed above.
Step 1: YES, regarding claims 9-20 as claims 9-14 and 15-20 are directed to 101 processes, here methods, which fall under a category of statutory subject matter. (See MPEP § 2106.03). (Step 1: Yes.)
Step 2A, Prong One:
The claims are found to recite a judicial exception (JE) in the form of abstract ideas of mental processes and mathematical concepts, as follows:
Independent claim 1 recites mental processes and mathematical concepts of:
• building a simulation of at least two reactant molecules in an aqueous solution
• simulating bonding between the at least two reactant molecules in the aqueous solution with a semi-empirical water model comprising an energy function
• applying the energy function to the simulation
Claims 2-8 further ultimately limit the abstract ideas of the energy function, the semi-empirical water model, the reactant molecule simulation of claim 1.
Independent claim 9 recites mental processes and mathematical concepts similar to those listed for independent claim 1 above.
Claims 10-14 further ultimately limit the abstract ideas of the energy function, the semi-empirical water model, the reactant molecule simulation of claim 9.
Independent claim 15 recites mental processes and mathematical concepts similar to those listed for independent claim 1 above.
Claims 16-20 further ultimately limit the abstract ideas of the energy function, the semi-empirical water model, the reactant molecule simulation of claim 9.
Step 2A Prong One Summary: The claims recite mental processes and mathematical concepts. When considering the broadest reasonable interpretation (BRI) of the claims, the mental processes recited in the independent claims (e.g., building a simulation; simulating bonding with a semi-empirical water model comprising an energy function; applying the energy function to the simulation; etc.) are directed to processes that may be performed in the human mind, or with pen and paper, as there are no particular limitations recited in the claims which would prevent the mental processes from being performed in the human mind or with pen and paper. The claims recite inherent mathematical processes in (e.g., building a simulation; simulating bonding with a semi-empirical water model comprising an energy function; applying the energy function to the simulation; etc.), details of which are not explicitly shown in the claims, however, are discussed throughout the Specification, e.g., at [0038, 0044-0046, 0049], etc. Although the method is computationally based and the claims include a computer, a computer program product, and computer readable medium with instructions, a claim that requires a computer may still recite a mental process [see MPEP 2106.04(a)(2)(III)(C)]. While these mathematical concepts performed mentally, or with paper and pencil, may take considerable time and effort, and although a general-purpose computer can perform these calculations at a rate and accuracy that can far exceed the mental performance of a skilled artisan, the nature of the activity is essentially the same, and therefore constitutes an abstract idea. Therefore, the claims recite elements that constitute a judicial exception in the form of an abstract ideas, (Step 2A, Prong One: Yes.)
Step 2A, Prong Two:
In Step 2A, Prong One above, claim steps and/or elements were identified as part of one or more judicial exceptions (JEs). Here at Step 2A, Prong Two, any remaining steps and/or elements not identified as JEs are therefore in addition to the identified JE(s), and are considered additional elements. Because the claims have been interpreted as being directed to judicial exceptions (abstract ideas in this instance) then Step 2A, Prong Two provides that the claims be examined further to determine whether the judicial exception is integrated into a practical application [see MPEP § 2106.04(d)]. A claim can be said to integrate a judicial exception into a practical application when it applies, relies on, or uses the judicial exception in a manner that imposes a meaningful limit on the judicial exception.
MPEP § 2106.04(d)(I) lists the following five example considerations for evaluating whether a judicial exception is integrated into a practical application:
(1) An improvement in the functioning of a computer or an improvement to other technology or another technical field, as discussed in MPEP §§ 2106.04(d)(1) and 2106.05(a).
(2) Applying or using a judicial exception to effect a particular treatment or prophylaxis for a disease or medical condition, as discussed in MPEP § 2106.04(d)(2).
(3) Implementing a judicial exception with, or using a judicial exception in conjunction with, a particular machine or manufacture that is integral to the claim, as discussed in MPEP § 2106.05(b).
(4) Effecting a transformation or reduction of a particular article to a different state or thing, as discussed in MPEP § 2106.05(c).
(5) Applying or using the judicial exception in some other meaningful way beyond generally linking the use of the judicial exception to a particular technological environment, such that the claim as a whole is more than a drafting effort designed to monopolize the exception, as discussed in MPEP § 2106.05(e).
The claims recite additional elements as follows:
Additional elements of computer components: Claims 1-20 recite a computer; claim 1 recites a computer program product comprising one or more computer readable storage media. The claims require only generic computer components, which do not improve computer technology, and do not integrate the recited judicial exception into a practical application (see MPEP § 2106.04(d)(1) and MPEP § 2106.05(f)).
Step 2A Prong Two summary: The claims have been further analyzed with respect to Step 2A, Prong Two, and no additional elements have been found, alone or in combination, that would integrate the judicial exception into a practical application. At this point in examination, it is not yet the case that any of the Step 2A Prong Two considerations enumerated above clearly demonstrates integration of the identified JE(s) into a practical application. Referring to the considerations above, none of: (1) an improvement, (2) a treatment, (3) a particular machine, or (4) a transformation is clear in the record. For example, regarding the first consideration for improvement at MPEP 2106.04(d)(1), the record, including the Specification, does not yet clearly disclose an explanation of improvement over the previous state of the technology field, and the claims do not yet clearly result in such an improvement. Submitting arguments explaining an improvement over the previous state of the technology field advance examination; possibly showing data of more accuracy and faster simulations mentioned in Specification paragraph [0004] may be a good start. Such a Prong Two argument, (1) in the list above, may define the field, state a specific improvement including the affected claim step or element, and should make clear a nexus between the judicial exception, the improvement and a practical application in the real and physical world (Step 2A, Prong Two: No).
If it would be helpful, Applicant is encouraged to request an interview using the Automated Interview Request link at the end of this Office action.
Step 2B analysis:
Because the additional claim elements do not integrate the abstract idea into a practical application, the claims are further examined under Step 2B, which evaluates whether the additional elements, individually and in combination, amount to significantly more than the judicial exception itself by providing an inventive concept. An inventive concept is furnished by an element or combination of elements that is recited in the claim in addition to the judicial exception, and is sufficient to ensure that the claim, as a whole, amounts to significantly more than the judicial exception itself (see MPEP § 2106.05).
The claims do not include additional elements that are sufficient to amount to significantly more than the judicial exception because the claims recite additional elements that are well-understood, routine, and conventional. Those additional elements are as follows:
Additional elements of computer components: The additional elements of a computer (claim 1-20), and a computer program product comprising one or more computer readable storage media (claim 1), do not cause the claims to rise to the level of significantly more than the judicial exception, and as such do not provide an inventive concept; these are conventional computer components.
All limitations of claims 1-20 have been analyzed with respect to Step 2B, and none provides a specific inventive concept, as they all fail to rise to the level of significantly more than the identified judicial exception, and thus do not transform the judicial exception into a patent eligible application of the exceptions. Step2B: NO.
Therefore, the claims, when the limitations are considered individually and as a whole, are rejected under 35 U.S.C. § 101 as being directed to non patent-eligible subject matter.
Claim Rejections - 35 USC § 103
In the event the determination of the status of the application as subject to AIA 35 U.S.C. 102 and 103 (or as subject to pre-AIA 35 U.S.C. 102 and 103) is incorrect, any correction of the statutory basis (i.e., changing from AIA to pre-AIA ) for the rejection will not be considered a new ground of rejection if the prior art relied upon, and the rationale supporting the rejection, would be the same under either status.
The following is a quotation of 35 U.S.C. 103 which forms the basis for all obviousness rejections set forth in this Office action:
A patent for a claimed invention may not be obtained, notwithstanding that the claimed invention is not identically disclosed as set forth in section 102, if the differences between the claimed invention and the prior art are such that the claimed invention as a whole would have been obvious before the effective filing date of the claimed invention to a person having ordinary skill in the art to which the claimed invention pertains. Patentability shall not be negated by the manner in which the invention was made.
This application currently names joint inventors. In considering patentability of the claims the examiner presumes that the subject matter of the various claims was commonly owned as of the effective filing date of the claimed invention(s) absent any evidence to the contrary. Applicant is advised of the obligation under 37 CFR 1.56 to point out the inventor and effective filing dates of each claim that was not commonly owned as of the effective filing date of the later invention in order for the examiner to consider the applicability of 35 U.S.C. 102(b)(2)(C) for any potential 35 U.S.C. 102(a)(2) prior art against the later invention.
Claims 1-20 are rejected under 35 U.S.C. 103 as being unpatentable over Chand (Journal of Molecular Liquids, vol. 225, pp. 926-935 (2017); cited on the attached form PTO-892) in view of Hutter (Wiley Interdisciplinary Reviews: Computational Molecular Science, vol. 4(1), pp.15-25 (2014); cited on the attached form PTO-892).
In claim 1 and 20, the recited computationally building a simulation of two reactant molecules in an aqueous solution reads on "molecular dynamics simulations were carried out in a cubic box with a total of 251 particles of water and TMAO (trimethylamine-N-oxide) along with 5 trans N-methylacetamide molecules" (Chand, p.927,¶ 2).
In claim 1, the recited computationally simulating bonding between the two reactant molecules ...comprising an energy function that calculates hydrophobic forces between pairs of oxygen atoms in the water simulation, wherein the oxygen atoms have pairwise distances (r) in the range of 3.0 A to 6.2 A reads on "molecular dynamics simulations were carried out in a cubic box with a total of 251 particles of water and TMAO (trimethylamine-N-oxide) along with 5 trans N-methylacetamide molecules" (Chand, p.927,¶ 2), and the Figure 3 graph of "oxygen (water) – oxygen (TMAO)...radial distribution functions" (Chand, p.929, top graph of fig.3).
In claim 1, the recited computationally applying the energy function to the simulation to simulate a chemical reaction of the at least two reactant molecules in the aqueous solution reads on "molecular dynamics simulations were carried out in a cubic box with a total of 251 particles of water and TMAO (trimethylamine-N-oxide) along with 5 trans N-methylacetamide molecules" (Chand, p.927,¶ 2), and the Figure 3 graph of "oxygen (water) – oxygen (TMAO)...radial distribution functions" (Chand, p.929, top graph of fig.3).
In claim 2, the recited energy function has a potential well where the oxygen atoms have a pairwise distance of approximately 4.5 A. reads on Figure 3 graph of "oxygen (water) – oxygen (TMAO)...radial distribution functions" (Chand, p.929, top graph of fig.3).
In claim 3, the recited energy function has a potential barrier where the oxygen atoms have a pairwise distance of approximately 5.5 A. reads on Figure 3 graph of "oxygen (water) – oxygen (TMAO)...radial distribution functions" (Chand, p.929, top graph of fig.3).
In claim 5, the recited simulation of the two reactant molecules in the aqueous solution is a periodic box reads on "molecular dynamics simulations were carried out in a cubic box with a total of 251 particles of water and TMAO (trimethylamine-N-oxide) along with 5 trans N-methylacetamide molecules" (Chand, p.927,¶ 2)
In claim 6, the recited energy function establishes a water density for the water in the periodic box that aligns with experimental water density values for an aqueous solution comprising the two reactant molecules. reads on " Molecular dynamics is one of the most commonly employed simulation methods within cp2k, and with DFT (density functional theory) based forces is feasible for systems containing hundreds of atoms"
In claim 20, the recited temperature ...is adjusted to simulate the chemical reaction of the at least two reactant molecules in water at different temperatures reads on "Standard methods are available for the most common ensembles (NVE, NVT, NPT)"..."Different thermostats can be distributed over different regions of the system, which guarantees an optimal control of the temperature and faster equilibration, or can be used with different temperatures to improve sampling" (Hutter, p.3, under section 2.2 Molecular Dynamics).
Chand does not explicitly state a "semi-empirical water model" of claim 1 (shown by Hutter).
Chand does not show the semi-empirical water model is an xTB model of claim 4 (shown by Hutter).
Chand does not show an NPT ensemble or NVT ensemble of claims 7, 8, and 20 respectively (shown by Hutter).
Regarding the semi-empirical water model of claim 1, Hutter shows "In cp2k, the computationally most expedient methods are semiempirical (SE) approaches...as well as density functional based tight-binding methods (DFTB)" (Hutter, p.6, under section 3.2 Electronic Structure Methods).
Regarding the semi-empirical water model is an xTB model of claim 4, Hutter shows "In cp2k, the computationally most expedient methods are semiempirical (SE) approaches...as well as density functional based tight-binding methods (DFTB)" (Hutter, p.6, under section 3.2 Electronic Structure Methods).
Regarding the NPT ensemble or NVT ensemble respectively of claims 7 and 8, Hutter shows "Standard methods are available for the most common ensembles (NVE, NVT, NPT)"..."Different thermostats can be distributed over different regions of the system, which guarantees an optimal control of the temperature and faster equilibration, or can be used with different temperatures to improve sampling" (Hutter, p.3, under section 2.2 Molecular Dynamics).
Note about claims 9-19 being rejected similarly to claim 1-8 above:
Method claim 9 is rejected similarly to product claims 1-3 above, as claim 9 recites a method for performing limitations similar to those recited in claims 1-3.
Method claims 10-14 are rejected similarly to product claims 4-8 above, as claims 10-14 recite a method for performing limitations similar to those recited respectively in claims 10-14.
Method claim 15 is rejected similarly to product claims 1, 5, and 7-8 above, as claim 15 recites a method for performing limitations similar to those recited in claims 1, 5, and 7-8.
Method claims 16-19 are rejected similarly to product claims 2-4 and 6, as claims 16-19 recite a method for performing limitations similar to those recited in claims 2-4 and 6.
It would have been obvious to one of ordinary skill in the art before the effective filing date of the claimed invention to modify the computational simulations of reactant molecules in a simulation box of Chand with the xTB, NPT, and NVT molecular dynamics models of Hutter to come to a method for simulating a chemical reaction in water. This is because Hutter shoes molecular dynamics is one of the most commonly employed simulation methods and standard methods such as NPT and NVT are commonly available. One of ordinary skill would have had a reasonable expectation of success, as Chand and Hutter are drawn to related fields of molecular dynamics studies in aqueous solutions, and as such the combination would have been obvious.
Conclusion
No claims are allowed.
This Office action is a Non-Final action. A shortened statutory period for reply to this action is set to expire THREE MONTHS from the mailing date of this action.
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/M.A.V./Examiner, Art Unit 1687
/G. STEVEN VANNI/Primary patents examiner, Art Unit 1686
Prosecution Insights