AlchemBERT

Version: v2024.12.25 Added: 2024-12-25 Published: 2024-12-11 110M parameters Missing preds: 0
Repo Paper DOI Files PR Checkpoint
Predictions
Discovery

ML vs DFT Formation Energies

ML vs DFT Convex Hull Distance

Convex hull distance prediction errors projected onto elements

1 H 0.57
2 He 0.00
3 Li 0.17
4 Be 0.26
5 B 0.43
6 C 0.32
7 N 0.45
8 O 0.77
9 F 0.90
10 Ne 0.00
11 Na 0.23
12 Mg 0.20
13 Al 0.29
14 Si 0.30
15 P 0.29
16 S 0.46
17 Cl 0.55
18 Ar 0.00
19 K 0.25
20 Ca 0.23
21 Sc 0.24
22 Ti 0.25
23 V 0.29
24 Cr 0.33
25 Mn 0.29
26 Fe 0.35
27 Co 0.24
28 Ni 0.21
29 Cu 0.20
30 Zn 0.23
31 Ga 0.22
32 Ge 0.25
33 As 0.27
34 Se 0.40
35 Br 0.48
36 Kr 0.00
37 Rb 0.26
38 Sr 0.26
39 Y 0.23
40 Zr 0.26
41 Nb 0.29
42 Mo 0.23
43 Tc 0.18
44 Ru 0.30
45 Rh 0.26
46 Pd 0.23
47 Ag 0.17
48 Cd 0.20
49 In 0.25
50 Sn 0.24
51 Sb 0.24
52 Te 0.35
53 I 0.42
54 Xe 0.26
55 Cs 0.26
56 Ba 0.25
57 La 0.23
58 Ce 0.23
59 Pr 0.21
60 Nd 0.21
61 Pm 0.16
62 Sm 0.21
63 Eu 0.20
64 Gd 0.22
65 Tb 0.23
66 Dy 0.22
67 Ho 0.23
68 Er 0.22
69 Tm 0.23
70 Yb 0.22
71 Lu 0.21
72 Hf 0.29
73 Ta 0.35
74 W 0.22
75 Re 0.24
76 Os 0.28
77 Ir 0.30
78 Pt 0.26
79 Au 0.25
80 Hg 0.15
81 Tl 0.20
82 Pb 0.22
83 Bi 0.21
84 Po 0.00
85 At 0.00
86 Rn 0.00
87 Fr 0.00
88 Ra 0.00
89 Ac 0.16
90 Th 0.29
91 Pa 0.21
92 U 0.32
93 Np 0.27
94 Pu 0.32
95 Am 0.00
96 Cm 0.00
97 Bk 0.00
98 Cf 0.00
99 Es 0.00
100 Fm 0.00
101 Md 0.00
102 No 0.00
103 Lr 0.00
104 Rf 0.00
105 Db 0.00
106 Sg 0.00
107 Bh 0.00
108 Hs 0.00
109 Mt 0.00
110 Ds 0.00
111 Rg 0.00
112 Cn 0.00
113 Nh 0.00
114 Fl 0.00
115 Mc 0.00
116 Lv 0.00
117 Ts 0.00
118 Og 0.00
57-71 La-Lu Lanthanides
89-103 Ac-Lr Actinides

Model Authors

  1. Xiaotong Liu  Beijing Information Science and Technology University  
  2. Yuhang Wang  Beijing Information Science and Technology University  

Model Info

  • Model Version v2024.12.25
  • Model Type Transformer
  • Targets E
  • Openness OSOD
  • Train Task RS2RE
  • Test Task IS2RE
  • Trained for Benchmark Yes

Training Set

MP v2022.10.28: 155k structures

Description

We tested BERT on the IS2RE task of Matbench Discovery.

Dependencies